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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:45:55 UTC

Update Date

2022-03-07 02:54:14 UTC

HMDB ID

HMDB0034837

Secondary Accession Numbers

HMDB34837

Metabolite Identification

Common Name

Lansiumarin A

Description

Lansiumarin A belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Lansiumarin A has been detected, but not quantified in, fruits. This could make lansiumarin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lansiumarin A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061308052D          

 26 28  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    5.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0034837
     RDKit          3D
Lansiumarin A
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.7745    1.6544    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    0.8642    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.8884    2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -0.0313    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.7837    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -0.0417   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -0.9358   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -0.5381   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.4548   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    0.5551   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    0.9868   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.1031   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    0.1567   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.8092   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    1.4470   -2.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    1.9190   -3.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    1.5902   -2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    0.8855   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1370    0.3016   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -0.3464    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -0.9338    1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -1.5810    2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -1.6191    2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.2225    3.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -1.0446    1.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -0.4161    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    2.3440    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    1.6512   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    1.9555    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.3319    3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    0.5364    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.4329   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    1.0019   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -0.9774   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -1.9659   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.9312   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -2.2950   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -0.9300   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    1.1905   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.1501    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    1.9917   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    2.4798   -3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    1.8533   -2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147    0.3878   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0952   -0.8938    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -2.0568    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 13  1  0
 18 14  1  0
 26 20  2  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
M  END


  Mrv0541 05061308052D          

 26 28  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    5.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034837

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC(=O)C(C)=C)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12H,1,4,6,10H2,2-3H3/b14-8+

> <INCHI_KEY>
XWVDCVZOOVTJKF-RIYZIHGNSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.69424386741203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{[(2E)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.196422424

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4353142093713536

> <JCHEM_POLAR_SURFACE_AREA>
65.74000000000001

> <JCHEM_REFRACTIVITY>
99.39439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2E)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034837
     RDKit          3D
Lansiumarin A
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.7745    1.6544    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    0.8642    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.8884    2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -0.0313    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.7837    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -0.0417   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -0.9358   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -0.5381   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.4548   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    0.5551   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    0.9868   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.1031   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    0.1567   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.8092   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    1.4470   -2.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    1.9190   -3.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    1.5902   -2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    0.8855   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1370    0.3016   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -0.3464    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -0.9338    1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -1.5810    2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -1.6191    2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.2225    3.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -1.0446    1.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -0.4161    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    2.3440    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    1.6512   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    1.9555    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.3319    3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    0.5364    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.4329   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    1.0019   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -0.9774   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -1.9659   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.9312   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -2.2950   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -0.9300   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    1.1905   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.1501    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    1.9917   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    2.4798   -3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    1.8533   -2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147    0.3878   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0952   -0.8938    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -2.0568    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 13  1  0
 18 14  1  0
 26 20  2  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.536  13.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.631  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.536  11.074   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    6   14                                                       
CONECT    5    7   15                                                       
CONECT    6    4   17                                                       
CONECT    7    5   18                                                       
CONECT    8   10   14                                                       
CONECT    9   11   16                                                       
CONECT   10    8   25                                                       
CONECT   11    9   24                                                       
CONECT   12   15   16                                                       
CONECT   13    1    2   17                                                  
CONECT   14    3    4    8                                                  
CONECT   15    5   12   20                                                  
CONECT   16    9   12   19                                                  
CONECT   17    6   13   22                                                  
CONECT   18    7   23   26                                                  
CONECT   19   16   21   24                                                  
CONECT   20   15   21   26                                                  
CONECT   21   19   20   25                                                  
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   11   19                                                       
CONECT   25   10   21                                                       
CONECT   26   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0034837
HETATM    1  C1  UNL     1       5.775   1.654   0.410  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.011   0.864   1.135  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.112   0.888   2.610  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.070  -0.031   0.506  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.343  -0.784   1.201  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.981  -0.042  -0.975  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.920  -0.936  -1.520  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.553  -0.538  -1.155  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.449  -1.455  -1.620  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.309   0.555  -0.463  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.058   0.987  -0.073  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.005   0.103  -0.527  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.359   0.157  -0.367  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.128   0.809  -1.306  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.814   1.447  -2.420  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.891   1.919  -3.004  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.000   1.590  -2.256  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.520   0.885  -1.177  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.137   0.302  -0.097  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.394  -0.346   0.840  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.028  -0.934   1.929  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.213  -1.581   2.851  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.848  -1.619   2.663  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.127  -2.223   3.530  1.00  0.00           O  
HETATM   25  O5  UNL     1      -2.347  -1.045   1.620  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.020  -0.416   0.703  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.497   2.344   0.858  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.715   1.651  -0.673  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.978   1.956   2.916  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.271   0.332   3.064  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.099   0.536   2.954  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.974  -0.433  -1.327  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.843   1.002  -1.333  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.054  -0.977  -2.626  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.145  -1.966  -1.099  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.076  -1.931  -0.785  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.955  -2.295  -2.189  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.189  -0.930  -2.358  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.177   1.190  -0.185  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.075   1.150   1.035  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.210   1.992  -0.577  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.832   2.480  -3.943  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.014   1.853  -2.505  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.215   0.388  -0.041  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.095  -0.894   2.059  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.637  -2.057   3.717  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    4
CONECT    3   29   30   31
CONECT    4    5    5    6
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   10   10
CONECT    9   36   37   38
CONECT   10   11   39
CONECT   11   12   40   41
CONECT   12   13
CONECT   13   14   14   26
CONECT   14   15   18
CONECT   15   16
CONECT   16   17   17   42
CONECT   17   18   43
CONECT   18   19   19
CONECT   19   20   44
CONECT   20   21   26   26
CONECT   21   22   22   45
CONECT   22   23   46
CONECT   23   24   24   25
CONECT   25   26
END

HMDB0034837
     RDKit          3D
Lansiumarin A
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.7745    1.6544    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    0.8642    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.8884    2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -0.0313    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.7837    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -0.0417   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -0.9358   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -0.5381   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.4548   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    0.5551   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    0.9868   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.1031   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    0.1567   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.8092   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    1.4470   -2.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    1.9190   -3.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    1.5902   -2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    0.8855   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1370    0.3016   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -0.3464    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -0.9338    1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -1.5810    2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -1.6191    2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.2225    3.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -1.0446    1.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -0.4161    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    2.3440    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    1.6512   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    1.9555    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.3319    3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    0.5364    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.4329   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    1.0019   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -0.9774   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -1.9659   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.9312   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -2.2950   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -0.9300   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    1.1905   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.1501    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    1.9917   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    2.4798   -3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    1.8533   -2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147    0.3878   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0952   -0.8938    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -2.0568    3.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 13  1  0
 18 14  1  0
 26 20  2  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₅

Average Molecular Weight

352.3805

Monoisotopic Molecular Weight

352.13107375

IUPAC Name

9-{[(2E)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

9-{[(2E)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

CAS Registry Number

205115-73-7

SMILES

C\C(CCC(=O)C(C)=C)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

InChI Identifier

InChI=1S/C21H20O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12H,1,4,6,10H2,2-3H3/b14-8+

InChI Key

XWVDCVZOOVTJKF-RIYZIHGNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Heteroaromatic compound
Furan
Enone
Alpha,beta-unsaturated ketone
Lactone
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034837)

Cellular substructure

Membrane (HMDB: HMDB0034837)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034837)

Source

Exogenous

Food

Food (HMDB: HMDB0034837)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034837)

Not Available

Nutrient (HMDB: HMDB0034837)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.77 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.91	ALOGPS
logP	4.2	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.39 m³·mol⁻¹	ChemAxon
Polarizability	37.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.171	31661259
DarkChem	[M-H]-	181.727	31661259
DeepCCS	[M+H]+	190.308	30932474
DeepCCS	[M-H]-	187.745	30932474
DeepCCS	[M-2H]-	222.241	30932474
DeepCCS	[M+Na]+	198.194	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.4	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.8	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	186.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lansiumarin A	C\C(CCC(=O)C(C)=C)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	3822.4	Standard polar	33892256
Lansiumarin A	C\C(CCC(=O)C(C)=C)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	2907.0	Standard non polar	33892256
Lansiumarin A	C\C(CCC(=O)C(C)=C)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	3028.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lansiumarin A,1TMS,isomer #1	C=C(C)C(=CC/C(C)=C/COC1=C2OC=CC2=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	3070.2	Semi standard non polar	33892256
Lansiumarin A,1TMS,isomer #1	C=C(C)C(=CC/C(C)=C/COC1=C2OC=CC2=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2963.7	Standard non polar	33892256
Lansiumarin A,1TBDMS,isomer #1	C=C(C)C(=CC/C(C)=C/COC1=C2OC=CC2=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3278.2	Semi standard non polar	33892256
Lansiumarin A,1TBDMS,isomer #1	C=C(C)C(=CC/C(C)=C/COC1=C2OC=CC2=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3154.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lansiumarin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9265000000-4ef43dc2d9eaf2c26279	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansiumarin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 10V, Positive-QTOF	splash10-0udi-0319000000-f4e8ee3e119a4574ba5f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 20V, Positive-QTOF	splash10-0udi-5975000000-d4da7b21aeb683880125	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 40V, Positive-QTOF	splash10-0udi-9530000000-e97913dc90690bf0cdf0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 10V, Negative-QTOF	splash10-0udi-0029000000-2a26d39398849818aac8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 20V, Negative-QTOF	splash10-0udi-2495000000-a3bb96261201c0f09611	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 40V, Negative-QTOF	splash10-0a4i-1920000000-1e5bb835f561756a65dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 10V, Negative-QTOF	splash10-0udi-0097000000-9babbd03e2eebf16773a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 20V, Negative-QTOF	splash10-0udi-2259000000-f01a094d82cc7525ba9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 40V, Negative-QTOF	splash10-0udi-2690000000-5042d46e4619ae649657	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 10V, Positive-QTOF	splash10-0udi-0092000000-890301eb498ad215f41c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 20V, Positive-QTOF	splash10-0udi-7491000000-16a2fc177da9cb9e34af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansiumarin A 40V, Positive-QTOF	splash10-0fur-8591000000-7d2fbc2b5717301669c5	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013403

KNApSAcK ID

C00058567

Chemspider ID

9966973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11792299

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1845831

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Lansiumarin A (HMDB0034837)

MOL for HMDB0034837 (Lansiumarin A)

3D MOL for HMDB0034837 (Lansiumarin A)

3D SDF for HMDB0034837 (Lansiumarin A)

3D-SDF for HMDB0034837 (Lansiumarin A)

PDB for HMDB0034837 (Lansiumarin A)

3D PDB for HMDB0034837 (Lansiumarin A)

SMILES for HMDB0034837 (Lansiumarin A)

INCHI for HMDB0034837 (Lansiumarin A)

Structure for HMDB0034837 (Lansiumarin A)

3D Structure for HMDB0034837 (Lansiumarin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra